6-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]pyridine-2-carboxylic acid

• ChemBase ID: 671072
• Molecular Formular: C13H18N2O3
• Molecular Mass: 250.29362
• Monoisotopic Mass: 250.13174245
• SMILES: N1(c2nc(C(=O)O)ccc2)C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: C[C@@H]1CN(CC[C@]1(C)O)c1cccc(n1)C(=O)O
• InChI: InChI=1S/C13H18N2O3/c1-9-8-15(7-6-13(9,2)18)11-5-3-4-10(14-11)12(16)17/h3-5,9,18H,6-8H2,1-2H3,(H,16,17)/t9-,13+/m1/s1
• InChIKey: ZUEXEZDNRIBULK-RNCFNFMXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]pyridine-2-carboxylic acid
• Synonyms: 6-[(3R*,4S*)-4-hydroxy-3,4-dimethyl-1-piperidinyl]-2-pyridinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.727376
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.4651987
• LogD (pH = 7.4): -1.0133159
• Log P: -0.44965994
• Molar Refractivity: 68.3063 cm^3
• Polarizability: 25.716824 Å^3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.84
• LOG S: -1.74
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 2